# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/78990b8b-c14a-4f8f-a822-db2bb325b28e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Rb8SnO6 / P6_3cm (185) / materials id 769294](https://mdr.nims.go.jp/datasets/66716175-a006-4468-a7f1-976046ac29ac) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.395939150000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.697969570000000, 6.405071190000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.372587280000000, 0.000000000000000, 0.046439590000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.872587280000000, 0.000000000000000, 0.046439590000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.372587280000000, 0.500000000000000, 0.046439590000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.872587280000000, 0.500000000000000, 0.046439590000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Rb) - [ 1.150664400000000, -0.080221850000000, 0.061366400000000 ] - [ -0.080221850000000, 1.058032190000000, 0.106289720000000 ] - [ 0.010697990000000, 0.018529470000000, 1.113573690000000 ]- # 2 (Rb) - [ 1.024240440000000, 0.095444800000000, -0.114082170000000 ] - [ 0.095444800000000, 1.134450600000000, -0.197596110000000 ] - [ -0.110463530000000, -0.191328440000000, 1.117047330000000 ]- # 3 (Rb) - [ 1.024240440000000, 0.095444800000000, 0.114082170000000 ] - [ 0.095444800000000, 1.134450600000000, 0.197596110000000 ] - [ 0.110463530000000, 0.191328440000000, 1.117047330000000 ]- # 4 (Rb) - [ 1.150664400000000, -0.080221850000000, -0.061366400000000 ] - [ -0.080221850000000, 1.058032190000000, -0.106289720000000 ] - [ -0.010697990000000, -0.018529470000000, 1.113573690000000 ]- # 5 (Rb) - [ 1.171838790000000, 0.058479700000000, 0.000000000000000 ] - [ -0.058479700000000, 1.171838790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215274590000000 ]- # 6 (Rb) - [ 1.171838789967242, -0.058479700056738, 0.000000000000000 ] - [ 0.058479699943262, 1.171838790032758, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215274590000000 ]- # 7 (Rb) - [ 1.150664402538585, 0.080221848565812, 0.061366397740674 ] - [ 0.080221848502882, 1.058032187461415, -0.106289721400232 ] - [ 0.010697996728282, -0.018529466098722, 1.113573690000000 ]- # 8 (Rb) - [ 1.024240438540875, -0.095444799195010, -0.114082166059669 ] - [ -0.095444799120138, 1.134450601459125, 0.197596112453064 ] - [ -0.110463524399273, 0.191328443061118, 1.117047330000000 ]- # 9 (Rb) - [ 1.024240438540875, -0.095444799195010, 0.114082166059669 ] - [ -0.095444799120138, 1.134450601459125, -0.197596112453064 ] - [ 0.110463524399273, -0.191328443061118, 1.117047330000000 ]- # 10 (Rb) - [ 1.011716082461415, 0.000000001372918, 0.122732797740674 ] - [ 0.000000001558388, 1.196980507538585, -0.000000001400232 ] - [ 0.021395986728282, 0.000000003901278, 1.113573690000000 ]- # 11 (Rb) - [ 1.150664402538585, 0.080221848565812, -0.061366397740674 ] - [ 0.080221848502882, 1.058032187461415, 0.106289721400232 ] - [ -0.010697996728282, 0.018529466098722, 1.113573690000000 ]- # 12 (Rb) - [ 1.189555681459125, -0.000000000732094, -0.228164336059669 ] - [ -0.000000000952759, 0.969135358540875, 0.000000002453064 ] - [ -0.220927054399273, 0.000000003061118, 1.117047330000000 ]- # 13 (Rb) - [ 1.171838790058545, 0.058479700056738, 0.000000000000000 ] - [ -0.058479699943262, 1.171838789941456, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215274590000000 ]- # 14 (Rb) - [ 1.171838789987107, -0.058479699977668, 0.000000000000000 ] - [ 0.058479700022332, 1.171838790012893, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.215274590000000 ]- # 15 (Rb) - [ 1.189555681459125, -0.000000000732094, 0.228164336059669 ] - [ -0.000000000952759, 0.969135358540875, -0.000000002453064 ] - [ 0.220927054399273, -0.000000003061118, 1.117047330000000 ]- # 16 (Rb) - [ 1.011716082461415, 0.000000001372918, -0.122732797740674 ] - [ 0.000000001558388, 1.196980507538585, 0.000000001400232 ] - [ -0.021395986728282, -0.000000003901278, 1.113573690000000 ]- # 17 (Sn) - [ 2.605593340000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.605593340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.825586950000000 ]- # 18 (Sn) - [ 2.605593340000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.605593340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.825586950000000 ]- # 19 (O) - [ -1.582260690000000, -0.421315750000000, -0.152479820000000 ] - [ -0.421315750000000, -2.068754210000000, -0.264102790000000 ] - [ -0.166189990000000, -0.287849500000000, -1.878786000000000 ]- # 20 (O) - [ -1.582260690000000, -0.421315750000000, 0.152479820000000 ] - [ -0.421315750000000, -2.068754210000000, 0.264102790000000 ] - [ 0.166189990000000, 0.287849500000000, -1.878786000000001 ]- # 21 (O) - [ -2.226684910000000, 0.020008020000000, 0.000000000000000 ] - [ -0.020008020000000, -2.226684910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.936964420000000 ]- # 22 (O) - [ -1.570460210000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.570460210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.437712350000000 ]- # 23 (O) - [ -1.570460210000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.570460210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.437712350000000 ]- # 24 (O) - [ -2.226684910011207, -0.020008020019412, 0.000000000000000 ] - [ 0.020008019980588, -2.226684909988792, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.936964420000000 ]- # 25 (O) - [ -1.582260687485506, 0.421315748713507, -0.152479815498285 ] - [ 0.421315748383006, -2.068754212514494, 0.264102792837127 ] - [ -0.166189984305409, 0.287849503028308, -1.878786000000001 ]- # 26 (O) - [ -2.312000972514494, 0.000000000964711, -0.304959635498285 ] - [ 0.000000001938777, -1.339013927485506, 0.000000002837127 ] - [ -0.332379974305409, 0.000000003028308, -1.878786000000001 ]- # 27 (O) - [ -1.582260687485506, 0.421315748713507, 0.152479815498285 ] - [ 0.421315748383006, -2.068754212514494, -0.264102792837127 ] - [ 0.166189984305409, -0.287849503028308, -1.878786000000001 ]- # 28 (O) - [ -2.226684909979970, 0.020008020019412, 0.000000000000000 ] - [ -0.020008019980588, -2.226684910020030, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.936964420000000 ]- # 29 (O) - [ -2.226684910004411, -0.020008019992360, 0.000000000000000 ] - [ 0.020008020007641, -2.226684909995589, 0.000000000000000 ] - 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